4G-HDNNP Prediction and LAMMPS interface #77
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singraber
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singraber
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@@ Coverage Diff @@
## master #77 +/- ##
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- Coverage 71.71% 68.00% -3.71%
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Files 129 135 +6
Lines 13954 14917 +963
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+ Hits 10007 10145 +138
- Misses 3947 4772 +825
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singraber
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Added break condition to avoid loop over unnecessary neighbors. Will be fixed more elegantely later.
…into 4G-HDNNP-prediction
- Fixed invalid read in NN input.
- see "water-test/correct-input-data" for consistent input for nnp-predict/lammps-nnp.
- Does NOT match yet, further investigation required...
- Reciprocal part still incorrect, k-vectors seem wrong - Dev version, has unresolved segfaults!
- LAMMPS uses scheme with different cutoff - With current fix EQeq is now correct - dEQeq needs to be fixed!
- Maybe that is the limit for double precision?
…-prediction Can compile libnnp(if) but LAMMPS files still need to be merged
Works together with fix/hdnnp and kspace/hdnnp (no 4g). Will merge code with pair_style hdnnp once 2G works as expected.
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Codecov ReportAll modified and coverable lines are covered by tests ✅
❗ Your organization needs to install the Codecov GitHub app to enable full functionality. Additional details and impacted files@@ Coverage Diff @@
## master #77 +/- ##
==========================================
+ Coverage 74.95% 75.17% +0.22%
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Files 103 114 +11
Lines 13985 15804 +1819
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+ Hits 10482 11881 +1399
- Misses 3503 3923 +420
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- Seems to work: AlAuMgO_4G, H2O_4G - Unclear how this should work, needs fixing: carbon_chain(2)
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Implements the predictive capabilities for 4G-HDNNPs (https://arxiv.org/abs/2009.06484)